(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate

C13H17NO4 — CID 65455835

IUPAC(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
SMILESCOC(=O)CCCOC(=O)c1cc(C)ccc1N
InChIInChI=1S/C13H17NO4/c1-9-5-6-11(14)10(8-9)13(16)18-7-3-4-12(15)17-2/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyKPFQYXDGRRBTSV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.69
Rot. Bonds5

About (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate

(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate (PubChem CID 65455835) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
PubChem CID65455835
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
SMILESCOC(=O)CCCOC(=O)c1cc(C)ccc1N
InChIInChI=1S/C13H17NO4/c1-9-5-6-11(14)10(8-9)13(16)18-7-3-4-12(15)17-2/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyKPFQYXDGRRBTSV-UHFFFAOYSA-N
XLogP1.69
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
CID 7237193
ethyl 2-amino-5-(4-methoxy-4-oxobutoxy)benzoate
CID 63997339
decyl 2-amino-5-methylbenzoate
CID 65455832
iodo 2-amino-5-methylbenzoate
CID 174945201
3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
2-amino-5-(4-methoxy-4-oxobutoxy)benzoic acid
CID 63997539
(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
CID 61321796
ethyl 4-[(2-amino-5-methylbenzoyl)amino]butanoate
CID 64576957
(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
CID 63950147
[2-(dimethylamino)-2-oxoethyl] 2-amino-5-methylbenzoate
CID 60768625
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
2-amino-N-methoxy-5-methylbenzamide
CID 64974828

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate?
The IUPAC name of (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate (CID 65455835) is (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate.
What is the SMILES notation for (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate?
The canonical SMILES for (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate is COC(=O)CCCOC(=O)c1cc(C)ccc1N.
What is the InChIKey of (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate?
The InChIKey is KPFQYXDGRRBTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-6-11(14)10(8-9)13(16)18-7-3-4-12(15)17-2/h5-6,8H,3-4,7,14H2,1-2H3.
What are the key properties of (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate?
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate has a molecular weight of 251.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate is sourced from PubChem (CID 65455835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).